MMsINC Database Search


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MMsINC code: MMs00694663

Type: Neutral
Formula: C₁₃H₁₆NO₂+

SMILES:

O(C)c1cc2c(cc1OC)cc[n+](C)c2C

InChI:

InChI=1/C13H16NO2/c1-9-11-8-13(16-4)12(15-3)7-10(11)5-6-14(9)2/h5-8H,1-4H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.9697 kcal/mol

Physical Properties
Molecular Weight: 218.276 g/mol	logS: -2.28839	SlogP: 2.34912	Reactive groups: 0

Topological Properties
Globularity: 0.0253428	Sterimol/B1: 2.37961	Sterimol/B2: 2.50689	Sterimol/B3: 3.936
Sterimol/B4: 6.44789	Sterimol/L: 12.7395

Surface and Volume Properties
Accessible surface: 435.467	Positive charged surface: 354.17	Negative charged surface: 71.0498	Volume: 221.375
Hydrophobic surface: 374.001	Hydrophilic surface: 61.466

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.